Swiss Science Concentrates

The work from Creazzo, Sivula and Luber investigates the oxygen evolution reaction (OER) on the (100) surface of tungsten diselenide (WSe 2 ) using density functional theory (DFT) coupled with metadynamics simulations.The OER is a critical but slow step in electrochemical water splitting, which is essential for the hydrogen production.WSe 2 , a layered transition metal dichalcogenide, is emerging as a promising non-precious electrocatalyst due to its stability and activity.The study focuses on the understanding of reaction mechanisms, free energy barriers, and the role of the aqueous environment in the OER process.The aqueous environment acts as a co-catalyst significantly enhancing the OER kinetics on WSe 2 by lowering free energy barriers and enabling a water-assisted mechanism.This work provides a deeper understanding of the OER process beyond static calculations and offers a framework for optimising WSe 2 -based catalysts for electrochemical water splitting.The results also highlight the importance of including explicit solvent models in DFT-based computational studies of electrocatalytic reactions.